From: SourceForge.net <no...@so...> - 2006-10-22 17:52:34
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Bugs item #1582461, was opened at 2006-10-22 17:52 Message generated for change (Tracker Item Submitted) made by Item Submitter You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=1582461&group_id=23629 Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: File Input/Output Group: v10.9 Status: Open Resolution: None Priority: 5 Submitted By: David Evans (daevans) Assigned to: Miguel (migueljmol) Summary: Multi-conformer sd file reading not working Initial Comment: When reading in multi-structure SD files, only one structure is stored. So it is not possible to use SD files for multiple-frame work. XYZ files work OK. Attached is an example multi sdf file which has three frames. (The frames are identical in this case, but it's just an example). This bug applies to v 10.9.80 and all previous versions which I have tried. Thanks, Dave ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=1582461&group_id=23629 |
From: SourceForge.net <no...@so...> - 2006-10-22 19:21:58
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Bugs item #1582461, was opened at 2006-10-22 12:52 Message generated for change (Comment added) made by hansonr You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=1582461&group_id=23629 Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: File Input/Output >Group: v11 >Status: Closed >Resolution: Fixed Priority: 5 Submitted By: David Evans (daevans) >Assigned to: Bob Hanson (hansonr) Summary: Multi-conformer sd file reading not working Initial Comment: When reading in multi-structure SD files, only one structure is stored. So it is not possible to use SD files for multiple-frame work. XYZ files work OK. Attached is an example multi sdf file which has three frames. (The frames are identical in this case, but it's just an example). This bug applies to v 10.9.80 and all previous versions which I have tried. Thanks, Dave ---------------------------------------------------------------------- >Comment By: Bob Hanson (hansonr) Date: 2006-10-22 14:21 Message: Logged In: YES user_id=1082841 Thanks for that file; we hadn't seen these before. This is done. Note that you can selectively add a specific model of the set. For example: load myfile.sdf 3 loads just the third model of the set contained in myfile.sdf ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=1582461&group_id=23629 |
From: SourceForge.net <no...@so...> - 2006-10-23 10:21:04
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Bugs item #1582461, was opened at 2006-10-22 17:52 Message generated for change (Comment added) made by daevans You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=1582461&group_id=23629 Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: File Input/Output Group: v11 Status: Closed Resolution: Fixed Priority: 5 Submitted By: David Evans (daevans) Assigned to: Bob Hanson (hansonr) Summary: Multi-conformer sd file reading not working Initial Comment: When reading in multi-structure SD files, only one structure is stored. So it is not possible to use SD files for multiple-frame work. XYZ files work OK. Attached is an example multi sdf file which has three frames. (The frames are identical in this case, but it's just an example). This bug applies to v 10.9.80 and all previous versions which I have tried. Thanks, Dave ---------------------------------------------------------------------- >Comment By: David Evans (daevans) Date: 2006-10-23 10:21 Message: Logged In: YES user_id=1627085 Thank you! I've also tested 10.9.82 on some real-life examples of multi SD files and it works fine. ---------------------------------------------------------------------- Comment By: Bob Hanson (hansonr) Date: 2006-10-22 19:21 Message: Logged In: YES user_id=1082841 Thanks for that file; we hadn't seen these before. This is done. Note that you can selectively add a specific model of the set. For example: load myfile.sdf 3 loads just the third model of the set contained in myfile.sdf ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=1582461&group_id=23629 |